Task 38658358

Name test_890-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0985_0
Workunit 31601944
Created 24 Oct 2026, 12:35:29 UTC
Sent 24 Oct 2026, 13:25:29 UTC
Report deadline 29 Oct 2026, 13:25:29 UTC
Received 24 Oct 2026, 20:19:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654840
Run time 1 hours 13 min 46 sec
CPU time 1 hours 13 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,029.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.93 MB
Peak swap size 8.39 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:16:27 (62748): wrapper (7.9.26016): starting
13:16:27 (62748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
13:16:28 (62748): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:16:28 (62748): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:36:05 (62748): C:/Windows/system32/cmd.exe exited; CPU time 4426.125000
14:36:05 (62748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 139483029 bytes.
Dumping objects ->
{3835485} normal block at 0x0000018E8E643F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835474} normal block at 0x0000018E8E643CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835463} normal block at 0x0000018E8E643C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835452} normal block at 0x0000018E8E644330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x0000018E8E643E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835410} normal block at 0x0000018E908ED5E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835397} normal block at 0x0000018E8E6398F0, 8 bytes long.
 Data: <  `&#142;&#142;   > 00 00 60 8E 8E 01 00 00 
{3833949} normal block at 0x0000018E8E639580, 8 bytes long.
 Data: <P&#201;f&#142;&#142;   > 50 C9 66 8E 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000018E8E634F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018E8E63E850, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000018E8E645200, 16 bytes long.
 Data: <(Wd&#142;&#142;           > 28 57 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018E8E645020, 16 bytes long.
 Data: < Wd&#142;&#142;           > 00 57 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018E8E640340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000018E8E644B70, 16 bytes long.
 Data: <&#216;Vd&#142;&#142;           > D8 56 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018E8E644D50, 16 bytes long.
 Data: <&#176;Vd&#142;&#142;           > B0 56 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018E8E644B20, 16 bytes long.
 Data: < Vd&#142;&#142;           > 88 56 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018E8E644AD0, 16 bytes long.
 Data: <`Vd&#142;&#142;           > 60 56 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018E8E643FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000018E8E644A30, 16 bytes long.
 Data: <x&#244;b&#142;&#142;           > 78 F4 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018E8E640220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000018E8E6450C0, 16 bytes long.
 Data: <P&#244;b&#142;&#142;           > 50 F4 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018E8E6449E0, 16 bytes long.
 Data: <(&#244;b&#142;&#142;           > 28 F4 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018E8E644F80, 16 bytes long.
 Data: < &#244;b&#142;&#142;           > 00 F4 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018E8E645250, 16 bytes long.
 Data: <&#216;&#243;b&#142;&#142;           > D8 F3 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018E8E644990, 16 bytes long.
 Data: <&#176;&#243;b&#142;&#142;           > B0 F3 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018E8E644530, 16 bytes long.
 Data: < &#243;b&#142;&#142;           > 88 F3 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018E8E640640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000018E8E644940, 16 bytes long.
 Data: <`&#243;b&#142;&#142;           > 60 F3 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018E8E62F360, 320 bytes long.
 Data: <@Id&#142;&#142;   @ d&#142;&#142;   > 40 49 64 8E 8E 01 00 00 40 06 64 8E 8E 01 00 00 
{270} normal block at 0x0000018E8E644D00, 16 bytes long.
 Data: <@Vd&#142;&#142;           > 40 56 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018E8E644620, 16 bytes long.
 Data: < Vd&#142;&#142;           > 18 56 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018E8E63F7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000018E8E6448F0, 16 bytes long.
 Data: <&#240;Ud&#142;&#142;           > F0 55 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018E8E63F920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000018E8E6451B0, 16 bytes long.
 Data: <8Ud&#142;&#142;           > 38 55 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018E8E644580, 16 bytes long.
 Data: < Ud&#142;&#142;           > 10 55 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018E8E644FD0, 16 bytes long.
 Data: <&#232;Td&#142;&#142;           > E8 54 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018E8E644850, 16 bytes long.
 Data: <&#192;Td&#142;&#142;           > C0 54 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018E8E644E40, 16 bytes long.
 Data: < Td&#142;&#142;           > 98 54 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018E8E644C10, 16 bytes long.
 Data: <pTd&#142;&#142;           > 70 54 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018E8E644800, 16 bytes long.
 Data: < =d&#142;&#142;           > 80 3D 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018E8E643D80, 40 bytes long.
 Data: < Hd&#142;&#142;   &#224;&#213;&#142; &#142;   > 00 48 64 8E 8E 01 00 00 E0 D5 8E 90 8E 01 00 00 
{256} normal block at 0x0000018E8E644CB0, 16 bytes long.
 Data: <PTd&#142;&#142;           > 50 54 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018E8E6448A0, 16 bytes long.
 Data: <(Td&#142;&#142;           > 28 54 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018E8E63F860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000018E8E6445D0, 16 bytes long.
 Data: < Td&#142;&#142;           > 00 54 64 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018E8E645400, 992 bytes long.
 Data: <&#208;Ed&#142;&#142;   `&#248;c&#142;&#142;   > D0 45 64 8E 8E 01 00 00 60 F8 63 8E 8E 01 00 00 
{88} normal block at 0x0000018E8E63FF20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000018E8E639B70, 16 bytes long.
 Data: < &#216;b&#142;&#142;           > 80 D8 62 8E 8E 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000018E8E62D880, 40 bytes long.
 Data: <p&#155;c&#142;&#142;    &#255;c&#142;&#142;   > 70 9B 63 8E 8E 01 00 00 20 FF 63 8E 8E 01 00 00 
{65} normal block at 0x0000018E8E639AD0, 16 bytes long.
 Data: < &#234;&#226;&#214;&#246;           > 80 EA E2 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018E8E639DF0, 16 bytes long.
 Data: <@&#233;&#226;&#214;&#246;           > 40 E9 E2 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018E8E6392B0, 16 bytes long.
 Data: <&#248;W&#223;&#214;&#246;           > F8 57 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018E8E639800, 16 bytes long.
 Data: <&#216;W&#223;&#214;&#246;           > D8 57 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018E8E6398A0, 16 bytes long.
 Data: <P &#223;&#214;&#246;           > 50 04 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018E8E6397B0, 16 bytes long.
 Data: <0 &#223;&#214;&#246;           > 30 04 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018E8E639170, 16 bytes long.
 Data: <&#224; &#223;&#214;&#246;           > E0 02 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018E8E6396C0, 16 bytes long.
 Data: <  &#223;&#214;&#246;           > 10 04 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018E8E639620, 16 bytes long.
 Data: <p &#223;&#214;&#246;           > 70 04 DF D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018E8E639A80, 16 bytes long.
 Data: < &#192;&#221;&#214;&#246;           > 18 C0 DD D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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